Publications of Dimitrios A. Pantazis

Gómez‐Piñeiro, R. J.; Pantazis, D. A.; Orio, M.: Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants. ChemPhysChem 21 (24), pp. 2667 - 2679 (2020)

Ghafarian Shirazi, R.; Pantazis, D. A.; Neese, F.: Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes. Molecular Physics 118 (21-22), e1764644 (2020)

Sirohiwal, A.; Neese, F.; Pantazis, D. A.: Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society 142 (42), pp. 18174 - 18190 (2020)

Sirohiwal, A.; Berraud-Pache, R.; Neese, F.; Izsák, R.; Pantazis, D. A.: Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B 124 (40), pp. 8761 - 8771 (2020)

Pantazis, D. A.: Evaluation of new low-valent computational models for the oxygen-evolving complex of photosystem II. Chemical Physics Letters 753 (8), 137629 (2020)

Rolfes, J. D.; Neese, F.; Pantazis, D. A.: All‐electron scalar relativistic basis sets for the elements Rb–Xe. Journal of Computational Chemistry 41 (20), pp. 1842 - 1849 (2020)

Cox, N.; Pantazis, D. A.; Lubitz, W.: Current Understanding of the Mechanism of Water Oxidation in Photosystem II and Its Relation to XFEL Data. Annual Review of Biochemistry 89, pp. 795 - 820 (2020)

Neale, S. E.; Pantazis, D. A.; Macgregor, S. A.: Accurate computed spin-state energetics for Co(III) complexes: implications for modelling homogeneous catalysis. Dalton Transactions 49 (19), pp. 6478 - 6487 (2020)

Stamos, N.-A.; Ferentinos, E.; Chrysina, M.; Raptopoulou, C. P.; Psycharis, V.; Sanakis, Y.; Pantazis, D. A.; Kyritsis, P.; Mitrikas, G.: Unusual ³¹P Hyperfine Strain Effects in a Conformationally Flexible Cu(II) Complex Revealed by Two-Dimensional Pulse EPR Spectroscopy. Inorganic Chemistry 59 (6), pp. 3666 - 3676 (2020)

Pantazis, D. A.: First-Principles Calculation of Transition Metal Hyperfine Coupling Constants with the Strongly Constrained and Appropriately Normed (SCAN) Density Functional and its Hybrid Variants. Magnetochemistry 5 (4), 69 (2019)

Mathe, Z.; Pantazis, D. A.; Lee, H. B.; Gnewkow, R.; Van Kuiken, B. E.; Agapie, T.; DeBeer, S.: Calcium Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of Oxo Protonation in Structural Models of the Oxygen-Evolving Complex. Inorganic Chemistry 58 (23), pp. 16292 - 16301 (2019)

Stein, C. J.; Pantazis, D. A.; Krewald, V.: Orbital Entanglement Analysis of Exchange-Coupled Systems. The Journal of Physical Chemistry Letters 10 (21), pp. 6762 - 6770 (2019)

Krewald, V.; Neese, F.; Pantazis, D. A.: Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II. Journal of Inorganic Biochemistry 199 (10), p. 110797 (2019)

Ghafarian Shirazi, R.; Neese, F.; Pantazis, D. A.; Bistoni, G.: Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study. The Journal of Physical Chemistry A 123 (24), pp. 5081 - 5090 (2019)

Pantazis, D. A.: Assessment of Double-Hybrid Density Functional Theory for Magnetic Exchange Coupling in Manganese Complexes. Inorganics 7 (5 ), 57 (2019)

Roemelt, M.; Pantazis, D. A.: Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group. Advanced Theory and Simulations 2 (5), 1800201 (2019)

Pantazis, D. A.: The S₃ State of the Oxygen-Evolving Complex: Overview of Spectroscopy and XFEL Crystallography with a Critical Evaluation of Early-Onset Models for O–O Bond Formation. Inorganics 7 (4), 55 (2019)

Chrysina, M.; De Mendonça Silva, J. C.; Zahariou, G.; Pantazis, D. A.; Ionnidis, N.: Proton Translocation via Tautomerization of Asn298 During the S₂–S₃ State Transition in the Oxygen-Evolving Complex of Photosystem II. The Journal of Physical Chemistry B 123 (14), pp. 3068 - 3078 (2019)

Sirohiwal, A.; Neese, F.; Pantazis, D. A.: Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer. Journal of the American Chemical Society 141 (7), pp. 3217 - 3231 (2019)

Pantazis, D. A.: Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group Perspectives. Journal of Chemical Theory and Computation 15 (2), pp. 938 - 948 (2019)